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Target
C-C motif chemokine 2
Ligand
BDBM50331728
Substrate
n/a
Meas. Tech.
ChEMBL_983382 (CHEMBL2428936)
Kd
0.720000±n/a nM
Citation
 Vilums, M; Zweemer, AJ; Yu, Z; de Vries, H; Hillger, JM; Wapenaar, H; Bollen, IA; Barmare, F; Gross, R; Clemens, J; Krenitsky, P; Brussee, J; Stamos, D; Saunders, J; Heitman, LH; Ijzerman, AP Structure-kinetic relationships--an overlooked parameter in hit-to-lead optimization: a case of cyclopentylamines as chemokine receptor 2 antagonists. J Med Chem 56:7706-14 (2013) [PubMed]  Article 
Target
Name:
C-C motif chemokine 2
Synonyms:
CCL2 | CCL2_HUMAN | HC11 | MCAF | MCP-1 | MCP1 | Monocyte chemoattractant protein 1 | Monocyte chemotactic and activating factor | Monocyte chemotactic protein 1 | Monocyte secretory protein JE | SCYA2 | Small-inducible cytokine A2
Type:
PROTEIN
Mol. Mass.:
11032.44
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1363188
Residue:
99
Sequence:
MKVSAALLCLLLIAATFIPQGLAQPDAINAPVTCCYNFTNRKISVQRLASYRRITSSKCPKEAVIFKTIVAKEICADPKQKWVQDSMDHLDKQTQTPKT
  
Inhibitor
Name:
BDBM50331728
Synonyms:
CHEMBL1289316 | N-(2-((3S,4S)-1-(cis-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
Type:
Small organic molecule
Emp. Form.:
C29H34F3N3O6
Mol. Mass.:
577.592
SMILES:
CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc2OCOc2c1 |r,wU:25.26,3.2,wD:7.8,28.30,(30.12,-51.02,;28.87,-50.12,;29.03,-48.59,;27.78,-47.69,;26.31,-48.17,;25.41,-46.92,;26.31,-45.68,;27.77,-46.15,;29.1,-45.38,;30.43,-46.15,;30.43,-47.69,;31.77,-45.38,;33.1,-46.15,;34.43,-45.38,;34.43,-43.84,;35.77,-46.15,;37.1,-45.38,;38.43,-46.15,;38.44,-47.7,;37.1,-48.47,;35.77,-47.7,;37.1,-50.01,;35.77,-50.78,;38.43,-50.78,;37.08,-51.54,;23.87,-46.93,;23.1,-48.26,;21.55,-48.26,;20.78,-46.92,;20.38,-45.43,;21.56,-45.59,;23.09,-45.59,;19.25,-46.92,;18.48,-48.25,;16.95,-48.25,;16.17,-46.91,;14.67,-46.59,;14.51,-45.06,;15.92,-44.44,;16.94,-45.58,;18.48,-45.58,)|
Structure:
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